1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one

C19H12Cl2F2N4O2 — CID 134291420

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one
SMILESCc1nc2cc(Cl)c(Nc3nc(=O)c(F)cn3Cc3ccc(F)c(Cl)c3)cc2o1
InChIInChI=1S/C19H12Cl2F2N4O2/c1-9-24-16-5-12(21)15(6-17(16)29-9)25-19-26-18(28)14(23)8-27(19)7-10-2-3-13(22)11(20)4-10/h2-6,8H,7H2,1H3,(H,25,26,28)
InChIKeyLHBVKMYGEQZEGY-UHFFFAOYSA-N
MW437.23 g/mol
LogP5.07
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one (PubChem CID 134291420) has the molecular formula C19H12Cl2F2N4O2 and a molecular weight of 437.23 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one
PubChem CID134291420
Molecular FormulaC19H12Cl2F2N4O2
Molecular Weight437.23 g/mol
Exact Mass436.03
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one
SMILESCc1nc2cc(Cl)c(Nc3nc(=O)c(F)cn3Cc3ccc(F)c(Cl)c3)cc2o1
InChIInChI=1S/C19H12Cl2F2N4O2/c1-9-24-16-5-12(21)15(6-17(16)29-9)25-19-26-18(28)14(23)8-27(19)7-10-2-3-13(22)11(20)4-10/h2-6,8H,7H2,1H3,(H,25,26,28)
InChIKeyLHBVKMYGEQZEGY-UHFFFAOYSA-N
XLogP5.07
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.23
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one (CID 134291420) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one is Cc1nc2cc(Cl)c(Nc3nc(=O)c(F)cn3Cc3ccc(F)c(Cl)c3)cc2o1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one?
The InChIKey is LHBVKMYGEQZEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F2N4O2/c1-9-24-16-5-12(21)15(6-17(16)29-9)25-19-26-18(28)14(23)8-27(19)7-10-2-3-13(22)11(20)4-10/h2-6,8H,7H2,1H3,(H,25,26,28).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one has a molecular weight of 437.23 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one is sourced from PubChem (CID 134291420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).